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CAS Number: 36078-10-1
SMILES : O=C(OCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenoic acid (Z)-, dodecyl ester
MOL FOR: C30 H58 O2
MOL WT : 450.80
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 13.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.86E-007 (Modified Grain method)
Subcooled liquid VP: 8.66E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.121e-009
log Kow used: 13.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.508e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-001 atm-m3/mole (3.28E+004 Pa-m3/mole)
Group Method: 3.30E-001 atm-m3/mole (3.34E+004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.490E-001 atm-m3/mole (2.523E+004 Pa-m3/mole)
VP: 2.15E-009 mm Hg (source: MPBPVP)
WS: 5.12E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.42 (KowWin est)
Log Kaw used: 1.122 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.298
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9240
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9399 (weeks )
Biowin4 (Primary Survey Model) : 3.9644 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9634
Biowin6 (MITI Non-Linear Model): 0.9422
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7160
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.15E-005 Pa (8.66E-008 mm Hg)
Log Koa (Koawin est ): 12.298
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.26
Octanol/air (Koa) model: 0.488
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.904
Mackay model : 0.954
Octanol/air (Koa) model: 0.975
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.3720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 97.9720 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.420 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.929 (Junge-Pankow, Mackay avg)
0.975 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.496E+007 L/kg (MCI method)
Log Koc: 7.544 (MCI method)
Koc : 1.917E+008 L/kg (Kow method)
Log Koc: 8.283 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.979 (BCF = 9.534 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0311 days (HL = 107.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8995)
Log BAF Arnot-Gobas method (upper trophic) = 1.226 (BAF = 16.82)
log Kow used: 13.42 (estimated)
Volatilization from Water:
Henry LC: 0.33 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.17 hours
Half-Life from Model Lake : 201.7 hours (8.404 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 1.21 1000
Water 24.1 360 1000
Soil 75.8 720 1000
Sediment 0.0189 3.24e+003 0
Persistence Time: 475 hr